3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide

C23H25N3O5S — CID 40786037

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C23H25N3O5S/c1-16-5-4-13-25(15-16)32(30,31)18-10-8-17(9-11-18)24-21(27)12-14-26-22(28)19-6-2-3-7-20(19)23(26)29/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyLYXZOXMMFLOKTD-MRXNPFEDSA-N
MW455.54 g/mol
LogP2.73
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 40786037) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
PubChem CID40786037
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C23H25N3O5S/c1-16-5-4-13-25(15-16)32(30,31)18-10-8-17(9-11-18)24-21(27)12-14-26-22(28)19-6-2-3-7-20(19)23(26)29/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyLYXZOXMMFLOKTD-MRXNPFEDSA-N
XLogP2.73
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 3342078
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615607
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
3-[4-(dimethylamino)phenyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 24555453
2-(4-fluorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17311952
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 43027565
2-cyclohexyloxy-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958298
3-(4-methoxyphenyl)sulfanyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 43035680

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide (CID 40786037) is 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is LYXZOXMMFLOKTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16-5-4-13-25(15-16)32(30,31)18-10-8-17(9-11-18)24-21(27)12-14-26-22(28)19-6-2-3-7-20(19)23(26)29/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 455.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 40786037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).